4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one

C19H14ClF3O2 — CID 175102189

IUPAC4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one
SMILESCC1(CC(F)(F)F)C(=O)Oc2ccccc2C1=C(Cl)c1ccccc1
InChIInChI=1S/C19H14ClF3O2/c1-18(11-19(21,22)23)15(16(20)12-7-3-2-4-8-12)13-9-5-6-10-14(13)25-17(18)24/h2-10H,11H2,1H3
InChIKeyVMNDECJIVOARNQ-UHFFFAOYSA-N
MW366.77 g/mol
LogP5.67
Rot. Bonds2

About 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one

4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one (PubChem CID 175102189) has the molecular formula C19H14ClF3O2 and a molecular weight of 366.77 g/mol. Its IUPAC name is 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one.

Molecular Properties

Compound Name4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one
PubChem CID175102189
Molecular FormulaC19H14ClF3O2
Molecular Weight366.77 g/mol
Exact Mass366.06
IUPAC Name4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one
SMILESCC1(CC(F)(F)F)C(=O)Oc2ccccc2C1=C(Cl)c1ccccc1
InChIInChI=1S/C19H14ClF3O2/c1-18(11-19(21,22)23)15(16(20)12-7-3-2-4-8-12)13-9-5-6-10-14(13)25-17(18)24/h2-10H,11H2,1H3
InChIKeyVMNDECJIVOARNQ-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.77
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one?
The IUPAC name of 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one (CID 175102189) is 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one.
What is the SMILES notation for 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one?
The canonical SMILES for 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one is CC1(CC(F)(F)F)C(=O)Oc2ccccc2C1=C(Cl)c1ccccc1.
What is the InChIKey of 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one?
The InChIKey is VMNDECJIVOARNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O2/c1-18(11-19(21,22)23)15(16(20)12-7-3-2-4-8-12)13-9-5-6-10-14(13)25-17(18)24/h2-10H,11H2,1H3.
What are the key properties of 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one?
4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one has a molecular weight of 366.77 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)chromen-2-one is sourced from PubChem (CID 175102189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).